7-[4-[4-(3,5-diphenylphenyl)quinazolin-2-yl]phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene

C63H40N4 — CID 138662103

About 7-[4-[4-(3,5-diphenylphenyl)quinazolin-2-yl]phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene

7-[4-[4-(3,5-diphenylphenyl)quinazolin-2-yl]phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene (PubChem CID 138662103) has the molecular formula C63H40N4 and a molecular weight of 853.04 g/mol. Its IUPAC name is 7-[4-[4-(3,5-diphenylphenyl)quinazolin-2-yl]phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 7-[4-[4-(3,5-diphenylphenyl)quinazolin-2-yl]phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene
• PubChem CID: 138662103
• Molecular Formula: C63H40N4
• Molecular Weight: 853.04 g/mol
• Exact Mass: 852.33
• IUPAC Name: 7-[4-[4-(3,5-diphenylphenyl)quinazolin-2-yl]phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccc(-c5ccc6c7cc8nc(-c9ccccc9)c9ccccc9c8cc7n(-c7ccccc7)c6c5)cc4)nc4ccccc34)c2)cc1
• InChI: InChI=1S/C63H40N4/c1-5-17-41(18-6-1)47-35-48(42-19-7-2-8-20-42)37-49(36-47)62-54-27-15-16-28-57(54)65-63(66-62)45-31-29-43(30-32-45)46-33-34-52-56-39-58-55(40-60(56)67(59(52)38-46)50-23-11-4-12-24-50)51-25-13-14-26-53(51)61(64-58)44-21-9-3-10-22-44/h1-40H
• InChIKey: QQMKDOAWDHDCLZ-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.04
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(3,5-diphenylphenyl)quinazolin-2-yl]phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene?

The IUPAC name of 7-[4-[4-(3,5-diphenylphenyl)quinazolin-2-yl]phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene (CID 138662103) is 7-[4-[4-(3,5-diphenylphenyl)quinazolin-2-yl]phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 7-[4-[4-(3,5-diphenylphenyl)quinazolin-2-yl]phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene?

The canonical SMILES for 7-[4-[4-(3,5-diphenylphenyl)quinazolin-2-yl]phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene is c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccc(-c5ccc6c7cc8nc(-c9ccccc9)c9ccccc9c8cc7n(-c7ccccc7)c6c5)cc4)nc4ccccc34)c2)cc1.

What is the InChIKey of 7-[4-[4-(3,5-diphenylphenyl)quinazolin-2-yl]phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene?

The InChIKey is QQMKDOAWDHDCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N4/c1-5-17-41(18-6-1)47-35-48(42-19-7-2-8-20-42)37-49(36-47)62-54-27-15-16-28-57(54)65-63(66-62)45-31-29-43(30-32-45)46-33-34-52-56-39-58-55(40-60(56)67(59(52)38-46)50-23-11-4-12-24-50)51-25-13-14-26-53(51)61(64-58)44-21-9-3-10-22-44/h1-40H.

What are the key properties of 7-[4-[4-(3,5-diphenylphenyl)quinazolin-2-yl]phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene?

7-[4-[4-(3,5-diphenylphenyl)quinazolin-2-yl]phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene has a molecular weight of 853.04 g/mol, XLogP of 16.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-(3,5-diphenylphenyl)quinazolin-2-yl]phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 138662103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).